Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.205 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density13.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb2Ir + Ir |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.000 | 228.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.001 | 57.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.001 | 100.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.003 | 228.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.003 | 227.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.003 | 57.2 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.017 | 100.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.020 | 214.9 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 0.034 | 214.9 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.037 | 78.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.042 | 57.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.042 | 209.6 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 1> | 0.043 | 293.4 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 0.048 | 349.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.052 | 228.7 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.056 | 241.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.057 | 271.6 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.061 | 328.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.068 | 315.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.068 | 185.8 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 0.068 | 349.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.068 | 185.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.087 | 68.2 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 0.096 | 209.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.106 | 228.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.121 | 185.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.128 | 113.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.132 | 315.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.132 | 271.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.147 | 185.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.149 | 214.4 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.157 | 257.3 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.159 | 328.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.162 | 171.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.165 | 185.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.167 | 113.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.169 | 118.2 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 0.180 | 349.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 0.182 | 315.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 0.184 | 197.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.187 | 214.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.192 | 118.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.196 | 91.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 0.196 | 285.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.199 | 271.6 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.204 | 157.6 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 0.206 | 214.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.207 | 142.9 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.209 | 214.4 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.212 | 197.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
221 | 139 | 102 | 0 | 0 | 0 |
139 | 221 | 102 | 0 | 0 | 0 |
102 | 102 | 320 | 0 | 0 | 0 |
0 | 0 | 0 | 66 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.8 | -4.4 | -1.1 | 0 | 0 | 0 |
-4.4 | 7.8 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 15.2 | 0 | 0 |
0 | 0 | 0 | 0 | 15.2 | 0 |
0 | 0 | 0 | 0 | 0 | 24.4 |
Shear Modulus GV63 GPa |
Bulk Modulus KV161 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR160 GPa |
Shear Modulus GVRH59 GPa |
Bulk Modulus KVRH160 GPa |
Elastic Anisotropy0.59 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr10Sb3Te7 (mp-676935) | 0.4738 | 0.149 | 3 |
LiNi9S10 (mp-774863) | 0.5828 | 0.102 | 3 |
Cr2AsSe (mp-676270) | 0.5256 | 0.304 | 3 |
Ni2SbTe (mp-676310) | 0.3461 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.1623 | 0.043 | 3 |
MnSb (mp-786) | 0.0507 | 0.388 | 2 |
BiRh (mp-1064554) | 0.0082 | 0.000 | 2 |
TeIr (mp-10187) | 0.0036 | 0.285 | 2 |
MnSb (mp-1064220) | 0.0502 | 0.388 | 2 |
SbPd (mp-1769) | 0.0370 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Ir |
Final Energy/Atom-6.6883 eV |
Corrected Energy-26.7531 eV
-26.7531 eV = -26.7531 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)